Edoapra,
Starting with mpirun gives the following error:
NWChem SCF Module
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H2O+ : STO-3G UHF geometry optimization
ao basis = "ao basis"
functions = 7
atoms = 3
alpha electrons = 5
beta electrons = 4
charge = 1.00
wavefunction = UHF
input vectors = atomic
output vectors = /n/home03/gstec/tests/h2o_freq.movecs
use symmetry = T
symmetry adapt = T
Forming initial guess at 1.4s
0:Segmentation Violation error, status=: 11
(rank:0 hostname:holy7c13310.rc.fas.harvard.edu pid:178622):ARMCI DASSERT fail. ../../ga-5.6.5/armci/src/common/signaltrap.c:SigSegvHandler():315 cond:0
Last System Error Message from Task 0:: No such file or directory
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MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 4 DUP FROM 0
with errorcode 11.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
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